Molecule FYI-1015650

A

Molecule Summary:

ID: FYI-1015650
Names:
InChIKey: MPXGKDVWBPHJBG-UHFFFAOYSA-N
SMILES: NC1NC=CN=C1C(=O)Nc2ccc(C(F)(F)F)cc2

Received at FYIcenter.com on: 2025-09-21

Molecule ID: FYI-1015650 Edit

Molecule Structure InChIKey: MPXGKDVWBPHJBG-UHFFFAOYSA-N

Molecule Structure SMILES String: NC1NC=CN=C1C(=O)Nc2ccc(C(F)(F)F)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1015650
FYIcenter.com

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2747    6.1124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    6.1124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    2.4248    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1015650-3D
FYIcenter.com

 31 32  0  0  1  0  0  0  0  0999 V2000
    5.0335   -1.4248   -1.4488 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411   -1.1845   -1.8250 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4139    0.0356   -2.5877 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917    1.1276   -1.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001    1.0400   -0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1341   -0.1360   -0.0314 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502   -1.1732   -0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078   -2.5200    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2661   -3.4524   -0.3064 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031   -2.5438    1.1821 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3830   -3.6657    1.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1308   -4.8460    1.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616   -5.9496    2.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6291   -5.8993    3.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143   -7.1011    4.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -8.1715    4.2134 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766   -6.8401    5.6946 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283   -7.5507    4.0297 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1118   -4.7080    3.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688   -3.5972    2.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5611   -1.5798   -2.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0649   -2.3229   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3021   -2.0199   -2.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1877    0.2686   -3.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    2.0741   -2.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167    1.9397   -0.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2004   -1.6719    1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0279   -4.9428    1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3705   -6.8514    2.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9987   -4.6433    4.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3362   -2.6949    2.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  2  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  2  0  0  0  0
 12 13  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
$$$$

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2025-09-24, 507👍, 0💬